3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one

C17H16N2O5 — CID 947014

IUPAC3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCOc1ccc(-c2c(=O)n(OC)c3ccccc3[n+]2[O-])cc1OC
InChIInChI=1S/C17H16N2O5/c1-22-14-9-8-11(10-15(14)23-2)16-17(20)19(24-3)13-7-5-4-6-12(13)18(16)21/h4-10H,1-3H3
InChIKeyQWIGMYDERPGDHT-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.38
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one

3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 947014) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one
PubChem CID947014
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCOc1ccc(-c2c(=O)n(OC)c3ccccc3[n+]2[O-])cc1OC
InChIInChI=1S/C17H16N2O5/c1-22-14-9-8-11(10-15(14)23-2)16-17(20)19(24-3)13-7-5-4-6-12(13)18(16)21/h4-10H,1-3H3
InChIKeyQWIGMYDERPGDHT-UHFFFAOYSA-N
XLogP1.38
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one (CID 947014) is 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one is COc1ccc(-c2c(=O)n(OC)c3ccccc3[n+]2[O-])cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is QWIGMYDERPGDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-14-9-8-11(10-15(14)23-2)16-17(20)19(24-3)13-7-5-4-6-12(13)18(16)21/h4-10H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one?
3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 328.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 947014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).